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Cocaine

View entire compound with spectra: 3 NMR, 1 FTIR, and 11 MS (GC)

Cocaine
SpectraBase Compound ID IF7MhkKKIfC
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-N
Mol Weight 303.36 g/mol
Molecular Formula C17H21NO4
Exact Mass 303.147058 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1I0zDanGgy
Name Cocaine
Catalog Number 16186
CAS Registry Number 50-36-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H21NO4
InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-N
Molecular Weight 303.358 g/mol
SMILES [C@@]12(CC[C@@](N2C)([C@]([C@](C1)(OC(c1ccccc1)=O)[H])(C(OC)=O)[H])[H])[H]
SPLASH splash10-001i-9500000000-5c11dfe57f25db5566a8
Source of Spectrum CAY-2023-1336-0
Wiley ID 1889273